Created
June 16, 2015 05:58
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Energy Minimisation Gromacs
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; Define | |
define = -DFLEXIBLE | |
; Run Control | |
integrator = steep | |
; Energy Minimization | |
emtol = 200.0 | |
nsteps = 5000 | |
; Output Control | |
nstenergy = 1 | |
energygrps = System | |
; Neighbor Searching | |
nstlist = 1 | |
ns_type = grid | |
rlist = 1.0 | |
; PBC | |
pbc = xyz | |
; Electrostatics | |
coulombtype = PME | |
rcoulomb = 1.0 | |
pme_order = 4 | |
fourierspacing = 0.16 | |
; VdW | |
rvdw = 1.0 | |
; Bonds | |
constraints = none | |
constraint_algorithm = Lincs | |
unconstrained_start = no | |
lincs_order = 4 | |
lincs_warnangle = 30 |
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